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Molecule
Cinnamyl Cinnamate
CAS: 122-69-0 · C18H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-69-0
- Molecular Formula
- C18H16O2
- Molecular Mass
- 264.32 g/mol
Identifiers
CAS Registry Number
122-69-0
SMILES
O=C(C=Cc1ccccc1)OCC=Cc1ccccc1
InChI Key
NQBWNECTZUOWID-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2
Names and Synonyms
- Cinnamyl Cinnamate Synonym
- 2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propen-1-yl ester Synonym
- Cinnamic acid, cinnamyl ester Synonym
- Styracin Synonym
- 2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester Synonym
- Cinnamyl alcohol, cinnamate Synonym
- Cinnamyl cinnamate Synonym
- Phenylallyl cinnamate Synonym
- NSC 46161 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.32 g/mol | CAS Common Chemistry |
| 264.324 g/mol | RDKit | |
| Boiling Point | 370 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=CC=1C=CC=CC1)C=CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NQBWNECTZUOWID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | Cinnamyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.956400000000003 | RDKit |
| 3.9564 | RDKit | |
| Molar Refractivity | 81.91100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 264.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 264.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16O2.
